EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80886420

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80886420


InChI Key	XXUSEPRYHRDKFV-UHFFFAOYSA-N
Smiles	N#CC1=CC=C(C=C1)C2CCC(CCC)CC2
InChI	InChI=1/C16H21N/c1-2-3-13-4-8-15(9-5-13)16-10-6-14(12-17)7-11-16/h6-7,10-11,13,15H,2-5,8-9H2,1H3

InChI Key

XXUSEPRYHRDKFV-UHFFFAOYSA-N

Smiles

N#CC1=CC=C(C=C1)C2CCC(CCC)CC2

InChI

InChI=1/C16H21N/c1-2-3-13-4-8-15(9-5-13)16-10-6-14(12-17)7-11-16/h6-7,10-11,13,15H,2-5,8-9H2,1H3

Property Name	Value
Molecular Formula	C16H21N
Molecular Weight	227.17
AlogP	4.63
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	23.79
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C16H21N

Molecular Weight

227.17

AlogP

4.63

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

23.79

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	61203-99-4
NORMAN SUSDAT
PubChem	109061

Resources

Reference

CAS NUMBER

61203-99-4

NORMAN SUSDAT

PubChem

109061

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

TRANS-4-(4-PROPYLCYCLOHEXYL)BENZONITRILE

Structure

Physicochemical Descriptors

Cross References